Shim, Jae-Hyeok Lee, Young-Su Fleury, Eric Cho, Young Whan Ko, Won-Seok Lee, Byeong-Joo 2024-01-20T16:31:36Z 2024-01-20T16:31:36Z 2021-09-04 2011-09 0364-5916 https://pubs.kist.re.kr/handle/201004/130047 An interatomic potential for the vanadium-hydrogen binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism, in combination with the previously developed potentials for V and H. Also, first-principles calculation has been carried out to provide data on the physical properties of this system, which are necessary for the optimization of the potential parameters. The developed potential reasonably reproduces the fundamental physical properties (thermodynamic, diffusion, elastic and volumetric properties) of V-rich bcc solid solution and some of the vanadium hydride phases. The applicability of this potential to the development of V-based alloys for hydrogen applications is discussed. (C) 2011 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD HYDROGEN PERMEATION CHARACTERISTICS THERMODYNAMIC PROPERTIES ELECTRONIC-PROPERTIES AL ALLOYS VANADIUM DIFFUSION DEUTERIUM PHASE NB TI A modified embedded-atom method interatomic potential for the V-H system Article 10.1016/j.calphad.2011.04.007 1 CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, v.35, no.3, pp.302 - 307 CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY 35 3 302 307 scie scopus 000294939900005 2-s2.0-80051754026 Thermodynamics Chemistry, Physical Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Thermodynamics Chemistry Materials Science Metallurgy & Metallurgical Engineering Article HYDROGEN PERMEATION CHARACTERISTICS THERMODYNAMIC PROPERTIES ELECTRONIC-PROPERTIES AL ALLOYS VANADIUM DIFFUSION DEUTERIUM PHASE NB TI Hydrogen separation membrane Vanadium-hydrogen Interatomic potential Molecular dynamics Physical property